Compound Detail
CHEMBL5272175
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COc1ccc(S(=O)(=O)N(C)c2c(C)cc(Cc3ccc(CN(C)C)cc3)cc2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL5272175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYTZJEWKGLEPFF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.60
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.61 | 6.61 | 243.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MMP-9 (unknown origin) | 32224379 |
| Collagenase 3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of MMP-13 (unknown origin) | 32224379 |
| Interstitial collagenase | IC50 | = | 213.0 | nM | 6.67 | Inhibition of MMP-1 (unknown origin) | 32224379 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 243.0 | nM | 6.61 | Inhibition of TACE (unknown origin) | 32224379 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32224379 | 10.1016/j.ejmech.2020.112260 | Matrix metalloproteinase-9 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Interstitial collagenase | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Collagenase 3 | 1 |
| 32224379 | 10.1016/j.ejmech.2020.112260 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine